MMsINC Database Search


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MMsINC code: MMs00730110

Type: Neutral
Formula: C₁₇H₂₀Cl₂NO₄P

SMILES:

Clc1cc(NC(P(OCC)(OCC)=O)c2cc(O)ccc2)cc(Cl)c1

InChI:

InChI=1/C17H20Cl2NO4P/c1-3-23-25(22,24-4-2)17(12-6-5-7-16(21)8-12)20-15-10-13(18)9-14(19)11-15/h5-11,17,20-21H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1632 kcal/mol

Physical Properties
Molecular Weight: 404.23 g/mol	logS: -4.61186	SlogP: 5.1011	Reactive groups: 0

Topological Properties
Globularity: 0.378335	Sterimol/B1: 2.01587	Sterimol/B2: 2.40763	Sterimol/B3: 8.32659
Sterimol/B4: 9.11181	Sterimol/L: 14.7951

Surface and Volume Properties
Accessible surface: 654.13	Positive charged surface: 338.368	Negative charged surface: 315.762	Volume: 351.5
Hydrophobic surface: 532.9	Hydrophilic surface: 121.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.